General Information of the Compound
Compound ID
CP0498004
Compound Name
propan-2-yl 3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]amino]propanoate
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Structure
Formula
C82H101ClN18O18
Molecular Weight
1662.271
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CNCCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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InChI
InChI=1S/C82H101ClN18O18/c1-44(2)33-58(72(108)97-65(42-87-31-29-69(105)119-45(3)4)80(116)101-32-10-14-67(101)79(115)88-46(5)70(84)106)92-74(110)61(36-50-20-27-57(28-21-50)91-81(85)117)94-76(112)62(37-49-18-25-56(26-19-49)90-71(107)64-40-68(104)100-82(118)99-64)96-78(114)66(43-102)98-77(113)63(39-52-11-9-30-86-41-52)95-75(111)60(35-48-16-23-55(83)24-17-48)93-73(109)59(89-47(6)103)38-51-15-22-53-12-7-8-13-54(53)34-51/h7-9,11-13,15-28,30,34,41,44-46,58-67,87,102H,10,14,29,31-33,35-40,42-43H2,1-6H3,(H2,84,106)(H,88,115)(H,89,103)(H,90,107)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,108)(H,98,113)(H3,85,91,117)(H2,99,100,104,118)/t46-,58+,59-,60-,61+,62+,63+,64+,65+,66+,67+/m1/s1
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InChIKey
RTTGTUAJSPMVTR-GPDNHBRWSA-N
Physicochemical Property
logP
0.2777
Rotatable Bonds
41
Heavy Atom Count
119
Polar Areas
539.17
Hydrogen Bond Donor Count
17
Hydrogen Bond Acceptor Count
20
Complexity
119

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44398001
ChEMBL ID
CHEMBL438905
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1.98 nM
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